N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)sulfanyl-piperidin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]quinoline-2-carboxamide

Systemtic Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)sulfanyl-piperidin-1-yl]-3-oxidanyl-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]quinoline-2-carboxamide Openeye Name: N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)sulfanyl-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide CAS Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-[(tert-butylamino)-oxomethyl]-4-[(2,6-dimethyl-4-pyrimidinyl)thio]-1-piperidinyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-quinolinecarboxamide IUPAC Name: N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)sulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide Traditional Name: N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-[(2,6-dimethylpyrimidin-4-yl)thio]piperidino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinaldamide Formula: C41H53N7O4S MolecularWeight: 739.96902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)C)SC2CCN(C(C2)C(=O)NC(C)(C)C)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O

Isomeric SMILES

CC1=CC(=NC(=N1)C)S[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O

InChI

InChI=1S/C41H53N7O4S/c1-25(2)37(46-38(50)32-18-17-29-15-11-12-16-31(29)44-32)40(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)39(51)47-41(5,6)7)53-36-21-26(3)42-27(4)43-36/h8-18,21,25,30,33-35,37,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,37+/m1/s1